GENERAL INFO

Title: 000292045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3O2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1293.35033302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4689 -1.6085 1.7212 2.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4432 -120.5145 -125.7325 -19.6073 -2.9281 -4.9775

JOB |

Energies

Energy Value Units
SCF Done: -1293.35027575 Eh
Zero-point correction 0.296179 Eh
Thermal correction to Energy 0.317238 Eh
Thermal correction to Enthalpy 0.318183 Eh
Thermal correction to Gibbs Free Energy 0.244679 Eh
Sum of electronic and zero-point Energies -1293.054097 Eh
Sum of electronic and thermal Energies -1293.033037 Eh
Sum of electronic and thermal Enthalpies -1293.032093 Eh
Sum of electronic and thermal Free Energies -1293.105597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3690 2.0015 1.3522 2.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8744 -114.6950 -126.0531 -13.4410 2.7056 1.6488

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